@MOLECULE DB04792 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2936 0.6068 1.4047 O.3 1 noname -0.3696 2 C1 -0.0210 -0.1308 0.2240 C.3 1 noname 0.1154 3 C2 -0.3743 1.9295 0.8773 C.3 1 noname 0.0768 4 C3 -1.0165 0.3529 -0.7888 C.3 1 noname 0.1154 5 C4 -0.4239 -1.5968 0.3609 C.3 1 noname 0.1163 6 C5 -1.1041 1.8415 -0.4703 C.3 1 noname 0.1163 7 O2 -2.2320 -0.3415 -0.4870 O.3 1 noname -0.3696 8 O3 -0.2928 -1.9991 1.7164 O.3 1 noname -0.2683 9 C6 -1.8928 -1.6589 -0.0483 C.3 1 noname 0.0768 10 O4 -0.3838 2.5779 -1.4477 O.3 1 noname -0.2683 11 C7 -0.6491 -3.2956 1.8375 C.2 1 noname 0.0044 12 C8 -1.0256 2.5006 -2.6328 C.2 1 noname 0.0044 13 C9 -0.6023 -3.9160 3.0805 C.2 1 noname -0.0208 14 C10 -1.0629 -4.0100 0.7193 C.2 1 noname -0.0208 15 C11 -0.5060 3.1472 -3.7481 C.2 1 noname -0.0208 16 C12 -2.2061 1.7742 -2.7377 C.2 1 noname -0.0208 17 C13 -0.9693 -5.2509 3.2052 C.2 1 noname -0.0261 18 C14 -1.4298 -5.3449 0.8440 C.2 1 noname -0.0261 19 C15 -1.1669 3.0676 -4.9683 C.2 1 noname -0.0261 20 C16 -2.8670 1.6946 -3.9580 C.2 1 noname -0.0261 21 C17 -1.3830 -5.9653 2.0869 C.2 1 noname -0.0368 22 C18 -2.3474 2.3413 -5.0733 C.2 1 noname -0.0368 23 C19 -1.7420 -7.2714 2.2090 C.2 1 noname -0.0795 24 C20 -2.9940 2.2633 -6.2672 C.2 1 noname -0.0795 25 N1 -2.1215 -7.9267 1.1832 N.2 1 noname -0.2748 26 N2 -1.6979 -7.8561 3.3804 N.3 1 noname -0.1375 27 N3 -4.0768 1.5971 -6.3634 N.2 1 noname -0.2748 28 N4 -2.5043 2.8728 -7.3183 N.3 1 noname -0.1375 29 H1 1.0404 0.0245 0.0302 H 1 noname 0.0660 30 H2 -0.9990 2.4921 1.5711 H 1 noname 0.0595 31 H3 0.6533 2.2425 0.6926 H 1 noname 0.0595 32 H4 -0.8181 0.1526 -1.8417 H 1 noname 0.0660 33 H5 0.2165 -2.2829 -0.1935 H 1 noname 0.0661 34 H6 -2.1043 2.2736 -0.5039 H 1 noname 0.0661 35 H7 -1.9833 -2.3079 -0.9194 H 1 noname 0.0595 36 H8 -2.4929 -1.8531 0.8407 H 1 noname 0.0595 37 H9 -0.2779 -3.3558 3.9574 H 1 noname 0.0650 38 H10 -1.0995 -3.5235 -0.2554 H 1 noname 0.0650 39 H11 0.4197 3.7168 -3.6658 H 1 noname 0.0650 40 H12 -2.6136 1.2671 -1.8631 H 1 noname 0.0650 41 H13 -0.9326 -5.7374 4.1799 H 1 noname 0.0631 42 H14 -1.7542 -5.9051 -0.0329 H 1 noname 0.0631 43 H15 -0.7594 3.5747 -5.8429 H 1 noname 0.0631 44 H16 -3.7927 1.1250 -4.0403 H 1 noname 0.0631 45 H17 -2.0518 -8.9166 1.3714 H 1 noname 0.1888 46 H18 -0.8068 -8.0815 3.7991 H 1 noname 0.1257 47 H19 -2.5549 -8.0815 3.8649 H 1 noname 0.1257 48 H20 -4.4240 1.3835 -5.4393 H 1 noname 0.1888 49 H21 -3.1084 3.1077 -8.0929 H 1 noname 0.1257 50 H22 -1.5226 3.1077 -7.3541 H 1 noname 0.1257 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 6 1 8 5 8 1 9 5 9 1 10 6 10 1 11 7 9 1 12 8 11 1 13 10 12 1 14 11 13 2 15 11 14 1 16 12 15 2 17 12 16 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 2 22 17 21 2 23 18 21 1 24 19 22 2 25 20 22 1 26 21 23 1 27 22 24 1 28 23 25 2 29 23 26 1 30 24 27 2 31 24 28 1 32 2 29 1 33 3 30 1 34 3 31 1 35 4 32 1 36 5 33 1 37 6 34 1 38 9 35 1 39 9 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1